CID 12314745

(10s,11r)-pterosin c 4-glucoside

Structural Information

Molecular Formula
C20H28O8
SMILES
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C)O
InChI
InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3
InChIKey
VKDMMOFAMUXTQZ-UHFFFAOYSA-N
Compound name
3-hydroxy-2,5,7-trimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

396.1784 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18568 192.1
[M+Na]+ 419.16762 198.8
[M-H]- 395.17112 194.4
[M+NH4]+ 414.21222 202.5
[M+K]+ 435.14156 196.1
[M+H-H2O]+ 379.17566 187.0
[M+HCOO]- 441.17660 201.7
[M+CH3COO]- 455.19225 218.3
[M+Na-2H]- 417.15307 186.9
[M]+ 396.17785 193.8
[M]- 396.17895 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe